CXZ LATTICE,NONEQUIV.ATOMS   9    5 B2                                         
MODE OF CALC=RELA unit=bohr                                                    
 16.527545 15.637484  8.853367 90.000000 90.000000 85.600000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ca         NPT=  781  R0=.000050000 RMT= 2.05        Z:  20.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.83900000 Y=0.33300000 Z=0.51700000
          MULT= 2          ISPLIT= 8
      -2: X=0.16100000 Y=0.66700000 Z=0.51700000
Ca         NPT=  781  R0=.000050000 RMT= 2.05        Z:  20.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.00600000
          MULT= 1          ISPLIT= 8
C          NPT=  781  R0=.000100000 RMT= 1.13        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.66900000 Y=0.16700000 Z=0.02100000
          MULT= 2          ISPLIT= 8
      -4: X=0.33100000 Y=0.83300000 Z=0.02100000
C          NPT=  781  R0=.000100000 RMT= 1.13        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.50000000 Z=0.73400000
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=.000100000 RMT= 1.25        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.87300000 Y=0.50000000 Z=0.13600000
          MULT= 2          ISPLIT= 8
      -6: X=0.12700000 Y=0.50000000 Z=0.13600000
O          NPT=  781  R0=.000100000 RMT= 1.25        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.29600000 Y=0.16700000 Z=0.36400000
          MULT= 2          ISPLIT= 8
      -7: X=0.70400000 Y=0.83300000 Z=0.36400000
O          NPT=  781  R0=.000100000 RMT= 1.25        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.69200000 Y=0.16700000 Z=0.30400000
          MULT= 2          ISPLIT= 8
      -8: X=0.30800000 Y=0.83300000 Z=0.30400000
O          NPT=  781  R0=.000100000 RMT= 1.25        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.96400000 Y=0.83300000 Z=0.40400000
          MULT= 2          ISPLIT= 8
      -9: X=0.03600000 Y=0.16700000 Z=0.40400000
O          NPT=  781  R0=.000100000 RMT= 1.25        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000